2-[4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)morpholin-2-yl]ethan-1-amine

• ChemBase编号: 575510
• 分子式: C18H22F3N3O2
• 平均质量: 369.3813896
• 单一同位素质量: 369.16641162
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CC(OCC1)CCN
• Canonical SMILES: NCCC1OCCN(C1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H22F3N3O2/c1-12-16(11-24-7-8-25-15(10-24)5-6-22)23-17(26-12)13-3-2-4-14(9-13)18(19,20)21/h2-4,9,15H,5-8,10-11,22H2,1H3
• InChIKey: UUNZNJWEIHDWMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)morpholin-2-yl]ethan-1-amine
• IUPAC传统名: 2-[4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)morpholin-2-yl]ethanamine
• 别名: 2-[4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)morpholin-2-yl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7387546
• LogD (pH = 7.4): -0.44227815
• Log P: 2.1444285
• 摩尔折射率: 102.5728 cm^3
• 极化性: 35.28716 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -2.91
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 5